2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid

C22H24N2O5S — CID 68864527

IUPAC2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
SMILESCC(C)OCCNc1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C22H24N2O5S/c1-15(2)29-14-13-23-18-9-5-6-10-20(18)30(27,28)24-19-12-11-16-7-3-4-8-17(16)21(19)22(25)26/h3-12,15,23-24H,13-14H2,1-2H3,(H,25,26)
InChIKeyCIAOZHUPPSXXFS-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.18
Rot. Bonds9

About 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid

2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid (PubChem CID 68864527) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
PubChem CID68864527
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
SMILESCC(C)OCCNc1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C22H24N2O5S/c1-15(2)29-14-13-23-18-9-5-6-10-20(18)30(27,28)24-19-12-11-16-7-3-4-8-17(16)21(19)22(25)26/h3-12,15,23-24H,13-14H2,1-2H3,(H,25,26)
InChIKeyCIAOZHUPPSXXFS-UHFFFAOYSA-N
XLogP4.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,3-dimethylbutylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
CID 68864170
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
CID 10000157
2-[(4-chlorophenyl)sulfonylamino]naphthalene-1-carboxylic acid
CID 10044144
6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68864816
6-(naphthalen-1-ylsulfonylamino)-1H-indole-7-carboxylic acid
CID 68865000
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
2-(2-propan-2-yloxyethylamino)benzamide
CID 141361883
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-bromo-2-(naphthalen-1-ylsulfonylamino)benzoic acid
CID 68865312
N-(2-acetyl-3-chlorophenyl)naphthalene-1-sulfonamide
CID 22888906
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid (CID 68864527) is 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid is CC(C)OCCNc1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid?
The InChIKey is CIAOZHUPPSXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-15(2)29-14-13-23-18-9-5-6-10-20(18)30(27,28)24-19-12-11-16-7-3-4-8-17(16)21(19)22(25)26/h3-12,15,23-24H,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid?
2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 68864527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).